USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 326 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 TYR OH : rot -56:sc= -6.06! USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0674 USER MOD Single : A 13 THR OG1 : rot -11:sc= -4.21! USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN :FLIP amide:sc= -0.145 F(o=-2.2!,f=-0.14) USER MOD Single : A 22 HIS : no HE2:sc= 0.302 K(o=0.3,f=-3.4!) USER MOD Single : A 28 SER OG : rot -91:sc= -0.0694 USER MOD Single : A 29 THR OG1 : rot 180:sc= -1.48 USER MOD Single : A 33 TYR OH : rot 180:sc= 0.465 USER MOD Single : A 35 LYS NZ :NH3+ 152:sc= -0.727! (180deg=-2.77!) USER MOD Single : A 36 LYS NZ :NH3+ -168:sc= -3.34! (180deg=-4.29!) USER MOD Single : A 40 TYR OH : rot -110:sc= 0.723 USER MOD ----------------------------------------------------------------- ATOM 29 N TYR A 3 -9.673 -0.418 6.684 1.00 0.00 N ATOM 30 CA TYR A 3 -8.645 -1.503 6.584 1.00 0.00 C ATOM 31 C TYR A 3 -9.376 -2.835 6.404 1.00 0.00 C ATOM 32 O TYR A 3 -8.917 -3.720 5.709 1.00 0.00 O ATOM 33 CB TYR A 3 -7.793 -1.563 7.859 1.00 0.00 C ATOM 34 CG TYR A 3 -6.527 -0.733 7.718 1.00 0.00 C ATOM 35 CD1 TYR A 3 -6.546 0.552 7.135 1.00 0.00 C ATOM 36 CD2 TYR A 3 -5.320 -1.251 8.204 1.00 0.00 C ATOM 37 CE1 TYR A 3 -5.367 1.294 7.043 1.00 0.00 C ATOM 38 CE2 TYR A 3 -4.147 -0.508 8.112 1.00 0.00 C ATOM 39 CZ TYR A 3 -4.167 0.768 7.532 1.00 0.00 C ATOM 40 OH TYR A 3 -3.003 1.501 7.432 1.00 0.00 O ATOM 0 HA TYR A 3 -7.986 -1.302 5.739 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.376 -1.200 8.706 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.529 -2.599 8.074 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.472 0.961 6.760 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.299 -2.233 8.653 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.382 2.276 6.593 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.220 -0.915 8.488 1.00 0.00 H new ATOM 0 HH TYR A 3 -2.847 1.742 6.495 1.00 0.00 H new ATOM 50 N ALA A 4 -10.525 -2.973 7.013 1.00 0.00 N ATOM 51 CA ALA A 4 -11.305 -4.235 6.869 1.00 0.00 C ATOM 52 C ALA A 4 -12.358 -4.034 5.778 1.00 0.00 C ATOM 53 O ALA A 4 -13.451 -4.561 5.842 1.00 0.00 O ATOM 54 CB ALA A 4 -11.994 -4.566 8.194 1.00 0.00 C ATOM 0 H ALA A 4 -10.957 -2.263 7.605 1.00 0.00 H new ATOM 0 HA ALA A 4 -10.641 -5.057 6.600 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -12.564 -5.489 8.087 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -11.242 -4.692 8.973 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -12.667 -3.753 8.467 1.00 0.00 H new ATOM 60 N ASP A 5 -12.026 -3.267 4.777 1.00 0.00 N ATOM 61 CA ASP A 5 -12.983 -3.006 3.665 1.00 0.00 C ATOM 62 C ASP A 5 -12.188 -2.583 2.430 1.00 0.00 C ATOM 63 O ASP A 5 -12.031 -1.412 2.145 1.00 0.00 O ATOM 64 CB ASP A 5 -13.944 -1.885 4.066 1.00 0.00 C ATOM 65 CG ASP A 5 -15.344 -2.465 4.280 1.00 0.00 C ATOM 66 OD1 ASP A 5 -15.433 -3.619 4.667 1.00 0.00 O ATOM 67 OD2 ASP A 5 -16.302 -1.747 4.051 1.00 0.00 O ATOM 0 H ASP A 5 -11.122 -2.805 4.681 1.00 0.00 H new ATOM 0 HA ASP A 5 -13.559 -3.906 3.449 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -13.595 -1.402 4.979 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -13.971 -1.120 3.290 1.00 0.00 H new ATOM 72 N LEU A 6 -11.667 -3.533 1.708 1.00 0.00 N ATOM 73 CA LEU A 6 -10.859 -3.208 0.503 1.00 0.00 C ATOM 74 C LEU A 6 -10.564 -4.488 -0.280 1.00 0.00 C ATOM 75 O LEU A 6 -9.441 -4.756 -0.655 1.00 0.00 O ATOM 76 CB LEU A 6 -9.542 -2.559 0.961 1.00 0.00 C ATOM 77 CG LEU A 6 -8.952 -3.308 2.136 1.00 0.00 C ATOM 78 CD1 LEU A 6 -7.931 -4.348 1.671 1.00 0.00 C ATOM 79 CD2 LEU A 6 -8.241 -2.274 2.980 1.00 0.00 C ATOM 0 H LEU A 6 -11.767 -4.529 1.903 1.00 0.00 H new ATOM 0 HA LEU A 6 -11.407 -2.522 -0.143 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -8.830 -2.550 0.136 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.721 -1.520 1.239 1.00 0.00 H new ATOM 0 HG LEU A 6 -9.736 -3.831 2.684 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.524 -4.870 2.537 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.418 -5.065 1.010 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.123 -3.850 1.135 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.793 -2.758 3.848 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.461 -1.795 2.388 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.956 -1.522 3.313 1.00 0.00 H new ATOM 91 N SER A 7 -11.581 -5.266 -0.510 1.00 0.00 N ATOM 92 CA SER A 7 -11.441 -6.557 -1.271 1.00 0.00 C ATOM 93 C SER A 7 -10.312 -6.452 -2.322 1.00 0.00 C ATOM 94 O SER A 7 -9.980 -5.372 -2.765 1.00 0.00 O ATOM 95 CB SER A 7 -12.774 -6.860 -1.987 1.00 0.00 C ATOM 96 OG SER A 7 -13.527 -7.776 -1.207 1.00 0.00 O ATOM 0 H SER A 7 -12.531 -5.064 -0.198 1.00 0.00 H new ATOM 0 HA SER A 7 -11.193 -7.356 -0.572 1.00 0.00 H new ATOM 0 HB2 SER A 7 -13.339 -5.939 -2.134 1.00 0.00 H new ATOM 0 HB3 SER A 7 -12.583 -7.278 -2.975 1.00 0.00 H new ATOM 0 HG SER A 7 -14.375 -7.970 -1.658 1.00 0.00 H new ATOM 102 N ASP A 8 -9.727 -7.576 -2.713 1.00 0.00 N ATOM 103 CA ASP A 8 -8.609 -7.588 -3.722 1.00 0.00 C ATOM 104 C ASP A 8 -8.506 -6.268 -4.502 1.00 0.00 C ATOM 105 O ASP A 8 -7.474 -5.633 -4.503 1.00 0.00 O ATOM 106 CB ASP A 8 -8.799 -8.741 -4.715 1.00 0.00 C ATOM 107 CG ASP A 8 -10.220 -9.305 -4.615 1.00 0.00 C ATOM 108 OD1 ASP A 8 -11.151 -8.558 -4.861 1.00 0.00 O ATOM 109 OD2 ASP A 8 -10.350 -10.475 -4.292 1.00 0.00 O ATOM 0 H ASP A 8 -9.986 -8.499 -2.366 1.00 0.00 H new ATOM 0 HA ASP A 8 -7.684 -7.721 -3.161 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -8.611 -8.390 -5.730 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -8.073 -9.528 -4.511 1.00 0.00 H new ATOM 114 N THR A 9 -9.545 -5.854 -5.183 1.00 0.00 N ATOM 115 CA THR A 9 -9.458 -4.586 -5.964 1.00 0.00 C ATOM 116 C THR A 9 -8.766 -3.512 -5.135 1.00 0.00 C ATOM 117 O THR A 9 -7.724 -3.044 -5.510 1.00 0.00 O ATOM 118 CB THR A 9 -10.853 -4.091 -6.375 1.00 0.00 C ATOM 119 OG1 THR A 9 -11.344 -4.904 -7.432 1.00 0.00 O ATOM 120 CG2 THR A 9 -10.772 -2.625 -6.855 1.00 0.00 C ATOM 0 H THR A 9 -10.443 -6.336 -5.231 1.00 0.00 H new ATOM 0 HA THR A 9 -8.881 -4.786 -6.867 1.00 0.00 H new ATOM 0 HB THR A 9 -11.523 -4.151 -5.517 1.00 0.00 H new ATOM 0 HG1 THR A 9 -12.235 -4.593 -7.697 1.00 0.00 H new ATOM 0 HG21 THR A 9 -11.765 -2.282 -7.145 1.00 0.00 H new ATOM 0 HG22 THR A 9 -10.392 -1.998 -6.048 1.00 0.00 H new ATOM 0 HG23 THR A 9 -10.101 -2.559 -7.712 1.00 0.00 H new ATOM 128 N GLU A 10 -9.342 -3.102 -4.030 1.00 0.00 N ATOM 129 CA GLU A 10 -8.705 -2.029 -3.210 1.00 0.00 C ATOM 130 C GLU A 10 -7.271 -2.381 -2.872 1.00 0.00 C ATOM 131 O GLU A 10 -6.392 -1.555 -2.970 1.00 0.00 O ATOM 132 CB GLU A 10 -9.446 -1.846 -1.904 1.00 0.00 C ATOM 133 CG GLU A 10 -10.900 -1.469 -2.130 1.00 0.00 C ATOM 134 CD GLU A 10 -11.137 -0.932 -3.550 1.00 0.00 C ATOM 135 OE1 GLU A 10 -10.486 0.033 -3.914 1.00 0.00 O ATOM 136 OE2 GLU A 10 -11.965 -1.499 -4.245 1.00 0.00 O ATOM 0 H GLU A 10 -10.222 -3.464 -3.663 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.738 -1.114 -3.802 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.395 -2.768 -1.325 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.957 -1.071 -1.314 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.532 -2.341 -1.961 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.197 -0.714 -1.402 1.00 0.00 H new ATOM 143 N LEU A 11 -7.026 -3.585 -2.447 1.00 0.00 N ATOM 144 CA LEU A 11 -5.624 -3.950 -2.095 1.00 0.00 C ATOM 145 C LEU A 11 -4.724 -3.463 -3.210 1.00 0.00 C ATOM 146 O LEU A 11 -3.753 -2.785 -2.985 1.00 0.00 O ATOM 147 CB LEU A 11 -5.470 -5.457 -1.983 1.00 0.00 C ATOM 148 CG LEU A 11 -4.036 -5.764 -1.568 1.00 0.00 C ATOM 149 CD1 LEU A 11 -4.030 -6.976 -0.644 1.00 0.00 C ATOM 150 CD2 LEU A 11 -3.183 -6.062 -2.798 1.00 0.00 C ATOM 0 H LEU A 11 -7.720 -4.323 -2.328 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.364 -3.497 -1.138 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.171 -5.856 -1.250 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.699 -5.934 -2.936 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.621 -4.899 -1.051 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.006 -7.200 -0.344 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.629 -6.762 0.241 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.451 -7.835 -1.167 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.161 -6.280 -2.488 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.593 -6.923 -3.325 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.185 -5.196 -3.460 1.00 0.00 H new ATOM 162 N THR A 12 -5.078 -3.807 -4.411 1.00 0.00 N ATOM 163 CA THR A 12 -4.305 -3.384 -5.601 1.00 0.00 C ATOM 164 C THR A 12 -4.536 -1.891 -5.822 1.00 0.00 C ATOM 165 O THR A 12 -3.680 -1.184 -6.311 1.00 0.00 O ATOM 166 CB THR A 12 -4.796 -4.200 -6.799 1.00 0.00 C ATOM 167 OG1 THR A 12 -5.358 -5.418 -6.328 1.00 0.00 O ATOM 168 CG2 THR A 12 -3.612 -4.510 -7.712 1.00 0.00 C ATOM 0 H THR A 12 -5.895 -4.380 -4.621 1.00 0.00 H new ATOM 0 HA THR A 12 -3.237 -3.555 -5.468 1.00 0.00 H new ATOM 0 HB THR A 12 -5.547 -3.636 -7.352 1.00 0.00 H new ATOM 0 HG1 THR A 12 -5.677 -5.947 -7.089 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.955 -5.091 -8.568 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.168 -3.578 -8.061 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.867 -5.082 -7.160 1.00 0.00 H new ATOM 176 N THR A 13 -5.670 -1.395 -5.408 1.00 0.00 N ATOM 177 CA THR A 13 -5.927 0.058 -5.531 1.00 0.00 C ATOM 178 C THR A 13 -5.209 0.740 -4.363 1.00 0.00 C ATOM 179 O THR A 13 -5.249 1.936 -4.213 1.00 0.00 O ATOM 180 CB THR A 13 -7.422 0.359 -5.432 1.00 0.00 C ATOM 181 OG1 THR A 13 -8.168 -0.810 -5.727 1.00 0.00 O ATOM 182 CG2 THR A 13 -7.785 1.454 -6.429 1.00 0.00 C ATOM 0 H THR A 13 -6.426 -1.937 -4.991 1.00 0.00 H new ATOM 0 HA THR A 13 -5.571 0.417 -6.496 1.00 0.00 H new ATOM 0 HB THR A 13 -7.656 0.690 -4.420 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.572 -1.493 -6.100 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.851 1.670 -6.360 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.216 2.356 -6.202 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.547 1.120 -7.439 1.00 0.00 H new ATOM 190 N LEU A 14 -4.566 -0.046 -3.526 1.00 0.00 N ATOM 191 CA LEU A 14 -3.826 0.480 -2.348 1.00 0.00 C ATOM 192 C LEU A 14 -2.375 -0.033 -2.424 1.00 0.00 C ATOM 193 O LEU A 14 -1.507 0.405 -1.697 1.00 0.00 O ATOM 194 CB LEU A 14 -4.470 -0.072 -1.072 1.00 0.00 C ATOM 195 CG LEU A 14 -5.823 0.615 -0.800 1.00 0.00 C ATOM 196 CD1 LEU A 14 -6.537 -0.131 0.329 1.00 0.00 C ATOM 197 CD2 LEU A 14 -5.643 2.083 -0.379 1.00 0.00 C ATOM 0 H LEU A 14 -4.528 -1.061 -3.622 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.851 1.570 -2.339 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.616 -1.148 -1.169 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.801 0.083 -0.225 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.405 0.591 -1.721 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.496 0.346 0.531 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.702 -1.167 0.033 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.922 -0.104 1.229 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.620 2.532 -0.197 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.046 2.130 0.532 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.135 2.630 -1.174 1.00 0.00 H new ATOM 209 N LEU A 15 -2.126 -0.965 -3.315 1.00 0.00 N ATOM 210 CA LEU A 15 -0.772 -1.555 -3.498 1.00 0.00 C ATOM 211 C LEU A 15 -0.295 -1.157 -4.900 1.00 0.00 C ATOM 212 O LEU A 15 0.828 -1.399 -5.295 1.00 0.00 O ATOM 213 CB LEU A 15 -0.919 -3.086 -3.312 1.00 0.00 C ATOM 214 CG LEU A 15 -0.646 -3.408 -1.863 1.00 0.00 C ATOM 215 CD1 LEU A 15 0.855 -3.270 -1.629 1.00 0.00 C ATOM 216 CD2 LEU A 15 -1.379 -2.443 -0.923 1.00 0.00 C ATOM 0 H LEU A 15 -2.834 -1.349 -3.941 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.031 -1.200 -2.781 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.922 -3.409 -3.592 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.221 -3.617 -3.959 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.998 -4.418 -1.653 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.083 -3.497 -0.588 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.390 -3.964 -2.277 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.166 -2.250 -1.854 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.159 -2.705 0.112 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.047 -1.423 -1.117 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.453 -2.514 -1.095 1.00 0.00 H new ATOM 228 N ARG A 16 -1.174 -0.516 -5.635 1.00 0.00 N ATOM 229 CA ARG A 16 -0.854 -0.037 -7.012 1.00 0.00 C ATOM 230 C ARG A 16 -1.125 1.484 -7.099 1.00 0.00 C ATOM 231 O ARG A 16 -0.600 2.158 -7.962 1.00 0.00 O ATOM 232 CB ARG A 16 -1.802 -0.741 -7.995 1.00 0.00 C ATOM 233 CG ARG A 16 -1.239 -0.763 -9.431 1.00 0.00 C ATOM 234 CD ARG A 16 -1.775 0.444 -10.205 1.00 0.00 C ATOM 235 NE ARG A 16 -1.154 0.479 -11.559 1.00 0.00 N ATOM 236 CZ ARG A 16 -1.791 -0.020 -12.582 1.00 0.00 C ATOM 237 NH1 ARG A 16 -2.957 0.457 -12.921 1.00 0.00 N ATOM 238 NH2 ARG A 16 -1.263 -0.998 -13.267 1.00 0.00 N ATOM 0 H ARG A 16 -2.122 -0.301 -5.327 1.00 0.00 H new ATOM 0 HA ARG A 16 0.189 -0.248 -7.247 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.977 -1.763 -7.659 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.767 -0.235 -7.992 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.150 -0.739 -9.407 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.526 -1.687 -9.932 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.860 0.382 -10.292 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.551 1.364 -9.666 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.231 0.893 -11.686 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -3.371 1.220 -12.386 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -3.455 0.066 -13.721 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -0.352 -1.372 -13.002 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -1.762 -1.388 -14.067 1.00 0.00 H new ATOM 252 N ARG A 17 -1.960 2.027 -6.229 1.00 0.00 N ATOM 253 CA ARG A 17 -2.270 3.485 -6.296 1.00 0.00 C ATOM 254 C ARG A 17 -1.130 4.278 -5.651 1.00 0.00 C ATOM 255 O ARG A 17 -0.856 5.402 -6.020 1.00 0.00 O ATOM 256 CB ARG A 17 -3.622 3.762 -5.594 1.00 0.00 C ATOM 257 CG ARG A 17 -3.442 3.992 -4.087 1.00 0.00 C ATOM 258 CD ARG A 17 -3.938 5.394 -3.714 1.00 0.00 C ATOM 259 NE ARG A 17 -3.213 6.431 -4.516 1.00 0.00 N ATOM 260 CZ ARG A 17 -3.759 6.919 -5.598 1.00 0.00 C ATOM 261 NH1 ARG A 17 -5.044 7.144 -5.638 1.00 0.00 N ATOM 262 NH2 ARG A 17 -3.019 7.190 -6.639 1.00 0.00 N ATOM 0 H ARG A 17 -2.433 1.518 -5.482 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.359 3.802 -7.335 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.092 4.637 -6.042 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.295 2.920 -5.756 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.996 3.239 -3.526 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.392 3.883 -3.816 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.010 5.468 -3.895 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.781 5.572 -2.650 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.293 6.756 -4.217 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.623 6.939 -4.824 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.469 7.525 -6.483 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.014 7.021 -6.608 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.446 7.571 -7.483 1.00 0.00 H new ATOM 276 N TYR A 18 -0.445 3.688 -4.713 1.00 0.00 N ATOM 277 CA TYR A 18 0.699 4.393 -4.070 1.00 0.00 C ATOM 278 C TYR A 18 1.983 3.917 -4.743 1.00 0.00 C ATOM 279 O TYR A 18 3.005 4.570 -4.692 1.00 0.00 O ATOM 280 CB TYR A 18 0.776 4.042 -2.576 1.00 0.00 C ATOM 281 CG TYR A 18 -0.145 4.920 -1.754 1.00 0.00 C ATOM 282 CD1 TYR A 18 -0.043 6.319 -1.806 1.00 0.00 C ATOM 283 CD2 TYR A 18 -1.094 4.322 -0.920 1.00 0.00 C ATOM 284 CE1 TYR A 18 -0.894 7.111 -1.022 1.00 0.00 C ATOM 285 CE2 TYR A 18 -1.944 5.113 -0.138 1.00 0.00 C ATOM 286 CZ TYR A 18 -1.844 6.507 -0.190 1.00 0.00 C ATOM 287 OH TYR A 18 -2.681 7.288 0.581 1.00 0.00 O ATOM 0 H TYR A 18 -0.627 2.747 -4.363 1.00 0.00 H new ATOM 0 HA TYR A 18 0.568 5.470 -4.176 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.508 2.995 -2.432 1.00 0.00 H new ATOM 0 HB3 TYR A 18 1.801 4.159 -2.226 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.690 6.785 -2.449 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.172 3.246 -0.879 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.816 8.188 -1.060 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.676 4.647 0.505 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.281 6.712 1.099 1.00 0.00 H new ATOM 297 N ASN A 19 1.926 2.767 -5.364 1.00 0.00 N ATOM 298 CA ASN A 19 3.126 2.205 -6.043 1.00 0.00 C ATOM 299 C ASN A 19 3.993 1.486 -5.012 1.00 0.00 C ATOM 300 O ASN A 19 5.205 1.572 -5.025 1.00 0.00 O ATOM 301 CB ASN A 19 3.917 3.320 -6.722 1.00 0.00 C ATOM 302 CG ASN A 19 4.879 2.726 -7.758 1.00 0.00 C ATOM 303 OD1 ASN A 19 5.072 1.433 -7.802 1.00 0.00 O flip ATOM 304 ND2 ASN A 19 5.462 3.449 -8.541 1.00 0.00 N flip ATOM 0 H ASN A 19 1.088 2.189 -5.429 1.00 0.00 H new ATOM 0 HA ASN A 19 2.814 1.495 -6.808 1.00 0.00 H new ATOM 0 HB2 ASN A 19 3.234 4.018 -7.206 1.00 0.00 H new ATOM 0 HB3 ASN A 19 4.476 3.886 -5.977 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.315 4.458 -8.510 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.099 3.047 -9.229 1.00 0.00 H new ATOM 311 N ILE A 20 3.368 0.748 -4.138 1.00 0.00 N ATOM 312 CA ILE A 20 4.118 -0.024 -3.110 1.00 0.00 C ATOM 313 C ILE A 20 4.643 -1.265 -3.828 1.00 0.00 C ATOM 314 O ILE A 20 3.874 -1.966 -4.447 1.00 0.00 O ATOM 315 CB ILE A 20 3.094 -0.413 -1.998 1.00 0.00 C ATOM 316 CG1 ILE A 20 2.639 0.834 -1.212 1.00 0.00 C ATOM 317 CG2 ILE A 20 3.670 -1.445 -1.016 1.00 0.00 C ATOM 318 CD1 ILE A 20 1.229 0.596 -0.680 1.00 0.00 C ATOM 0 H ILE A 20 2.354 0.646 -4.092 1.00 0.00 H new ATOM 0 HA ILE A 20 4.943 0.525 -2.657 1.00 0.00 H new ATOM 0 HB ILE A 20 2.239 -0.861 -2.505 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.325 1.031 -0.388 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.655 1.713 -1.857 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.922 -1.685 -0.260 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.942 -2.351 -1.558 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.555 -1.032 -0.532 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.898 1.472 -0.122 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.550 0.419 -1.514 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.230 -0.273 -0.022 1.00 0.00 H new ATOM 330 N PRO A 21 5.932 -1.511 -3.763 1.00 0.00 N ATOM 331 CA PRO A 21 6.509 -2.671 -4.456 1.00 0.00 C ATOM 332 C PRO A 21 5.836 -3.948 -3.975 1.00 0.00 C ATOM 333 O PRO A 21 6.162 -4.513 -2.951 1.00 0.00 O ATOM 334 CB PRO A 21 8.014 -2.579 -4.153 1.00 0.00 C ATOM 335 CG PRO A 21 8.142 -1.657 -2.923 1.00 0.00 C ATOM 336 CD PRO A 21 6.917 -0.719 -2.984 1.00 0.00 C ATOM 0 HA PRO A 21 6.352 -2.682 -5.535 1.00 0.00 H new ATOM 0 HB2 PRO A 21 8.432 -3.564 -3.948 1.00 0.00 H new ATOM 0 HB3 PRO A 21 8.560 -2.172 -5.004 1.00 0.00 H new ATOM 0 HG2 PRO A 21 8.149 -2.234 -1.998 1.00 0.00 H new ATOM 0 HG3 PRO A 21 9.073 -1.090 -2.952 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.544 -0.476 -1.989 1.00 0.00 H new ATOM 0 HD3 PRO A 21 7.155 0.225 -3.474 1.00 0.00 H new ATOM 344 N HIS A 22 4.860 -4.374 -4.731 1.00 0.00 N ATOM 345 CA HIS A 22 4.081 -5.589 -4.380 1.00 0.00 C ATOM 346 C HIS A 22 4.087 -6.555 -5.571 1.00 0.00 C ATOM 347 O HIS A 22 4.270 -6.154 -6.703 1.00 0.00 O ATOM 348 CB HIS A 22 2.636 -5.178 -4.083 1.00 0.00 C ATOM 349 CG HIS A 22 1.950 -4.827 -5.368 1.00 0.00 C ATOM 350 ND1 HIS A 22 2.289 -3.726 -6.135 1.00 0.00 N ATOM 351 CD2 HIS A 22 0.952 -5.461 -6.039 1.00 0.00 C ATOM 352 CE1 HIS A 22 1.499 -3.736 -7.223 1.00 0.00 C ATOM 353 NE2 HIS A 22 0.661 -4.776 -7.214 1.00 0.00 N ATOM 0 H HIS A 22 4.566 -3.918 -5.595 1.00 0.00 H new ATOM 0 HA HIS A 22 4.522 -6.074 -3.509 1.00 0.00 H new ATOM 0 HB2 HIS A 22 2.109 -5.992 -3.586 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.620 -4.326 -3.404 1.00 0.00 H new ATOM 0 HD1 HIS A 22 3.006 -3.034 -5.915 1.00 0.00 H new ATOM 0 HD2 HIS A 22 0.458 -6.363 -5.709 1.00 0.00 H new ATOM 0 HE1 HIS A 22 1.537 -2.995 -8.007 1.00 0.00 H new ATOM 361 N GLY A 23 3.864 -7.816 -5.331 1.00 0.00 N ATOM 362 CA GLY A 23 3.828 -8.789 -6.451 1.00 0.00 C ATOM 363 C GLY A 23 2.426 -9.418 -6.503 1.00 0.00 C ATOM 364 O GLY A 23 1.477 -8.750 -6.863 1.00 0.00 O ATOM 0 H GLY A 23 3.705 -8.213 -4.405 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.055 -8.291 -7.393 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.585 -9.560 -6.308 1.00 0.00 H new ATOM 368 N PRO A 24 2.320 -10.672 -6.133 1.00 0.00 N ATOM 369 CA PRO A 24 1.025 -11.380 -6.122 1.00 0.00 C ATOM 370 C PRO A 24 0.226 -11.020 -4.862 1.00 0.00 C ATOM 371 O PRO A 24 0.756 -11.005 -3.769 1.00 0.00 O ATOM 372 CB PRO A 24 1.425 -12.855 -6.077 1.00 0.00 C ATOM 373 CG PRO A 24 2.853 -12.897 -5.481 1.00 0.00 C ATOM 374 CD PRO A 24 3.464 -11.501 -5.703 1.00 0.00 C ATOM 0 HA PRO A 24 0.398 -11.126 -6.977 1.00 0.00 H new ATOM 0 HB2 PRO A 24 0.730 -13.428 -5.463 1.00 0.00 H new ATOM 0 HB3 PRO A 24 1.406 -13.294 -7.074 1.00 0.00 H new ATOM 0 HG2 PRO A 24 2.823 -13.142 -4.419 1.00 0.00 H new ATOM 0 HG3 PRO A 24 3.454 -13.665 -5.968 1.00 0.00 H new ATOM 0 HD2 PRO A 24 3.916 -11.114 -4.790 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.247 -11.524 -6.461 1.00 0.00 H new ATOM 382 N VAL A 25 -1.045 -10.749 -4.998 1.00 0.00 N ATOM 383 CA VAL A 25 -1.861 -10.418 -3.792 1.00 0.00 C ATOM 384 C VAL A 25 -2.580 -11.685 -3.322 1.00 0.00 C ATOM 385 O VAL A 25 -3.471 -12.183 -3.982 1.00 0.00 O ATOM 386 CB VAL A 25 -2.895 -9.336 -4.125 1.00 0.00 C ATOM 387 CG1 VAL A 25 -3.587 -8.902 -2.834 1.00 0.00 C ATOM 388 CG2 VAL A 25 -2.197 -8.129 -4.770 1.00 0.00 C ATOM 0 H VAL A 25 -1.551 -10.742 -5.884 1.00 0.00 H new ATOM 0 HA VAL A 25 -1.206 -10.042 -3.006 1.00 0.00 H new ATOM 0 HB VAL A 25 -3.631 -9.732 -4.825 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.325 -8.132 -3.058 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -4.084 -9.760 -2.381 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -2.846 -8.504 -2.140 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.937 -7.363 -5.004 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.460 -7.722 -4.077 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.698 -8.444 -5.686 1.00 0.00 H new ATOM 398 N VAL A 26 -2.196 -12.222 -2.193 1.00 0.00 N ATOM 399 CA VAL A 26 -2.856 -13.466 -1.705 1.00 0.00 C ATOM 400 C VAL A 26 -2.921 -13.471 -0.172 1.00 0.00 C ATOM 401 O VAL A 26 -2.293 -12.671 0.492 1.00 0.00 O ATOM 402 CB VAL A 26 -2.056 -14.679 -2.183 1.00 0.00 C ATOM 403 CG1 VAL A 26 -1.757 -14.532 -3.677 1.00 0.00 C ATOM 404 CG2 VAL A 26 -0.738 -14.760 -1.407 1.00 0.00 C ATOM 0 H VAL A 26 -1.458 -11.855 -1.592 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.871 -13.508 -2.100 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.635 -15.587 -2.013 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.187 -15.395 -4.021 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.694 -14.472 -4.231 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.177 -13.624 -3.844 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -0.168 -15.624 -1.747 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -0.159 -13.853 -1.578 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -0.948 -14.861 -0.342 1.00 0.00 H new ATOM 414 N GLY A 27 -3.692 -14.368 0.385 1.00 0.00 N ATOM 415 CA GLY A 27 -3.826 -14.445 1.873 1.00 0.00 C ATOM 416 C GLY A 27 -2.449 -14.524 2.550 1.00 0.00 C ATOM 417 O GLY A 27 -2.146 -13.755 3.439 1.00 0.00 O ATOM 0 H GLY A 27 -4.240 -15.057 -0.130 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.364 -13.570 2.238 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.418 -15.320 2.143 1.00 0.00 H new ATOM 421 N SER A 28 -1.622 -15.459 2.163 1.00 0.00 N ATOM 422 CA SER A 28 -0.282 -15.585 2.808 1.00 0.00 C ATOM 423 C SER A 28 0.431 -14.228 2.831 1.00 0.00 C ATOM 424 O SER A 28 1.276 -13.981 3.669 1.00 0.00 O ATOM 425 CB SER A 28 0.564 -16.588 2.021 1.00 0.00 C ATOM 426 OG SER A 28 -0.042 -16.833 0.761 1.00 0.00 O ATOM 0 H SER A 28 -1.816 -16.140 1.429 1.00 0.00 H new ATOM 0 HA SER A 28 -0.414 -15.931 3.833 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.573 -16.199 1.882 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.656 -17.520 2.579 1.00 0.00 H new ATOM 0 HG SER A 28 -0.652 -17.597 0.834 1.00 0.00 H new ATOM 432 N THR A 29 0.115 -13.350 1.917 1.00 0.00 N ATOM 433 CA THR A 29 0.798 -12.022 1.902 1.00 0.00 C ATOM 434 C THR A 29 -0.242 -10.904 1.764 1.00 0.00 C ATOM 435 O THR A 29 -0.004 -9.901 1.121 1.00 0.00 O ATOM 436 CB THR A 29 1.766 -11.963 0.699 1.00 0.00 C ATOM 437 OG1 THR A 29 1.224 -12.734 -0.364 1.00 0.00 O ATOM 438 CG2 THR A 29 3.137 -12.536 1.081 1.00 0.00 C ATOM 0 H THR A 29 -0.581 -13.492 1.185 1.00 0.00 H new ATOM 0 HA THR A 29 1.350 -11.890 2.833 1.00 0.00 H new ATOM 0 HB THR A 29 1.891 -10.924 0.395 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.830 -12.702 -1.133 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.805 -12.486 0.221 1.00 0.00 H new ATOM 0 HG22 THR A 29 3.558 -11.955 1.902 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.023 -13.574 1.392 1.00 0.00 H new ATOM 446 N ARG A 30 -1.391 -11.067 2.357 1.00 0.00 N ATOM 447 CA ARG A 30 -2.434 -10.031 2.259 1.00 0.00 C ATOM 448 C ARG A 30 -2.117 -8.878 3.220 1.00 0.00 C ATOM 449 O ARG A 30 -2.170 -7.723 2.850 1.00 0.00 O ATOM 450 CB ARG A 30 -3.768 -10.661 2.639 1.00 0.00 C ATOM 451 CG ARG A 30 -4.552 -11.022 1.376 1.00 0.00 C ATOM 452 CD ARG A 30 -5.650 -9.975 1.149 1.00 0.00 C ATOM 453 NE ARG A 30 -6.242 -10.166 -0.206 1.00 0.00 N ATOM 454 CZ ARG A 30 -7.320 -9.513 -0.544 1.00 0.00 C ATOM 455 NH1 ARG A 30 -7.335 -8.209 -0.496 1.00 0.00 N ATOM 456 NH2 ARG A 30 -8.383 -10.165 -0.929 1.00 0.00 N ATOM 0 H ARG A 30 -1.647 -11.885 2.909 1.00 0.00 H new ATOM 0 HA ARG A 30 -2.476 -9.638 1.243 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.600 -11.554 3.241 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.346 -9.968 3.251 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.883 -11.058 0.516 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.993 -12.013 1.478 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.422 -10.070 1.912 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.235 -8.971 1.239 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.805 -10.807 -0.868 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.504 -7.700 -0.194 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.178 -7.699 -0.760 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.371 -11.184 -0.966 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.226 -9.655 -1.193 1.00 0.00 H new ATOM 470 N ARG A 31 -1.793 -9.179 4.452 1.00 0.00 N ATOM 471 CA ARG A 31 -1.480 -8.092 5.425 1.00 0.00 C ATOM 472 C ARG A 31 -0.297 -7.272 4.908 1.00 0.00 C ATOM 473 O ARG A 31 -0.347 -6.068 4.866 1.00 0.00 O ATOM 474 CB ARG A 31 -1.138 -8.702 6.796 1.00 0.00 C ATOM 475 CG ARG A 31 -0.364 -7.686 7.652 1.00 0.00 C ATOM 476 CD ARG A 31 0.172 -8.384 8.901 1.00 0.00 C ATOM 477 NE ARG A 31 -0.949 -9.120 9.580 1.00 0.00 N ATOM 478 CZ ARG A 31 -0.715 -9.786 10.677 1.00 0.00 C ATOM 479 NH1 ARG A 31 0.011 -9.253 11.622 1.00 0.00 N ATOM 480 NH2 ARG A 31 -1.205 -10.986 10.830 1.00 0.00 N ATOM 0 H ARG A 31 -1.732 -10.127 4.824 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.348 -7.442 5.535 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.053 -8.998 7.309 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.542 -9.604 6.662 1.00 0.00 H new ATOM 0 HG2 ARG A 31 0.459 -7.261 7.077 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.016 -6.859 7.935 1.00 0.00 H new ATOM 0 HD2 ARG A 31 0.967 -9.079 8.630 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.607 -7.652 9.582 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.889 -9.099 9.185 1.00 0.00 H new ATOM 0 HH11 ARG A 31 0.395 -8.316 11.503 1.00 0.00 H new ATOM 0 HH12 ARG A 31 0.194 -9.774 12.480 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.771 -11.404 10.092 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -1.022 -11.506 11.688 1.00 0.00 H new ATOM 494 N LEU A 32 0.765 -7.919 4.519 1.00 0.00 N ATOM 495 CA LEU A 32 1.955 -7.184 4.009 1.00 0.00 C ATOM 496 C LEU A 32 1.505 -6.051 3.082 1.00 0.00 C ATOM 497 O LEU A 32 2.210 -5.082 2.889 1.00 0.00 O ATOM 498 CB LEU A 32 2.860 -8.169 3.238 1.00 0.00 C ATOM 499 CG LEU A 32 4.310 -7.647 3.085 1.00 0.00 C ATOM 500 CD1 LEU A 32 4.365 -6.495 2.072 1.00 0.00 C ATOM 501 CD2 LEU A 32 4.872 -7.180 4.438 1.00 0.00 C ATOM 0 H LEU A 32 0.860 -8.934 4.533 1.00 0.00 H new ATOM 0 HA LEU A 32 2.510 -6.755 4.843 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.875 -9.127 3.758 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.436 -8.350 2.250 1.00 0.00 H new ATOM 0 HG LEU A 32 4.924 -8.470 2.719 1.00 0.00 H new ATOM 0 HD11 LEU A 32 5.392 -6.142 1.978 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.012 -6.846 1.102 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.730 -5.678 2.415 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.891 -6.818 4.303 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.251 -6.376 4.832 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.873 -8.015 5.139 1.00 0.00 H new ATOM 513 N TYR A 33 0.337 -6.157 2.504 1.00 0.00 N ATOM 514 CA TYR A 33 -0.128 -5.073 1.597 1.00 0.00 C ATOM 515 C TYR A 33 -1.118 -4.170 2.338 1.00 0.00 C ATOM 516 O TYR A 33 -1.100 -2.965 2.179 1.00 0.00 O ATOM 517 CB TYR A 33 -0.775 -5.696 0.357 1.00 0.00 C ATOM 518 CG TYR A 33 0.273 -6.469 -0.420 1.00 0.00 C ATOM 519 CD1 TYR A 33 1.534 -5.908 -0.669 1.00 0.00 C ATOM 520 CD2 TYR A 33 -0.015 -7.755 -0.886 1.00 0.00 C ATOM 521 CE1 TYR A 33 2.498 -6.633 -1.376 1.00 0.00 C ATOM 522 CE2 TYR A 33 0.953 -8.479 -1.592 1.00 0.00 C ATOM 523 CZ TYR A 33 2.208 -7.919 -1.833 1.00 0.00 C ATOM 524 OH TYR A 33 3.161 -8.639 -2.520 1.00 0.00 O ATOM 0 H TYR A 33 -0.307 -6.939 2.620 1.00 0.00 H new ATOM 0 HA TYR A 33 0.718 -4.463 1.280 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -1.589 -6.359 0.651 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.209 -4.918 -0.271 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.761 -4.914 -0.314 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.986 -8.191 -0.701 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.467 -6.197 -1.568 1.00 0.00 H new ATOM 0 HE2 TYR A 33 0.728 -9.473 -1.951 1.00 0.00 H new ATOM 0 HH TYR A 33 2.796 -9.515 -2.765 1.00 0.00 H new ATOM 534 N GLU A 34 -1.954 -4.722 3.174 1.00 0.00 N ATOM 535 CA GLU A 34 -2.897 -3.856 3.940 1.00 0.00 C ATOM 536 C GLU A 34 -2.142 -3.268 5.134 1.00 0.00 C ATOM 537 O GLU A 34 -2.711 -2.607 5.981 1.00 0.00 O ATOM 538 CB GLU A 34 -4.087 -4.680 4.456 1.00 0.00 C ATOM 539 CG GLU A 34 -5.026 -5.043 3.300 1.00 0.00 C ATOM 540 CD GLU A 34 -5.719 -6.371 3.609 1.00 0.00 C ATOM 541 OE1 GLU A 34 -5.300 -7.032 4.546 1.00 0.00 O ATOM 542 OE2 GLU A 34 -6.658 -6.705 2.905 1.00 0.00 O ATOM 0 H GLU A 34 -2.026 -5.722 3.359 1.00 0.00 H new ATOM 0 HA GLU A 34 -3.275 -3.067 3.290 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.727 -5.588 4.939 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -4.631 -4.112 5.210 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -5.768 -4.257 3.158 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -4.463 -5.121 2.370 1.00 0.00 H new ATOM 549 N LYS A 35 -0.867 -3.535 5.224 1.00 0.00 N ATOM 550 CA LYS A 35 -0.066 -3.033 6.372 1.00 0.00 C ATOM 551 C LYS A 35 0.948 -1.970 5.912 1.00 0.00 C ATOM 552 O LYS A 35 1.206 -1.008 6.607 1.00 0.00 O ATOM 553 CB LYS A 35 0.659 -4.251 6.942 1.00 0.00 C ATOM 554 CG LYS A 35 1.996 -3.873 7.613 1.00 0.00 C ATOM 555 CD LYS A 35 3.123 -3.932 6.572 1.00 0.00 C ATOM 556 CE LYS A 35 4.307 -4.746 7.113 1.00 0.00 C ATOM 557 NZ LYS A 35 3.804 -5.928 7.868 1.00 0.00 N ATOM 0 H LYS A 35 -0.343 -4.085 4.543 1.00 0.00 H new ATOM 0 HA LYS A 35 -0.702 -2.558 7.119 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.016 -4.746 7.670 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.846 -4.968 6.142 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.932 -2.872 8.039 1.00 0.00 H new ATOM 0 HG3 LYS A 35 2.209 -4.556 8.435 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.753 -4.383 5.651 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.450 -2.923 6.323 1.00 0.00 H new ATOM 0 HE2 LYS A 35 4.942 -5.072 6.290 1.00 0.00 H new ATOM 0 HE3 LYS A 35 4.922 -4.123 7.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.507 -6.693 7.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.643 -5.663 8.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.910 -6.254 7.448 1.00 0.00 H new ATOM 571 N LYS A 36 1.494 -2.123 4.740 1.00 0.00 N ATOM 572 CA LYS A 36 2.466 -1.092 4.219 1.00 0.00 C ATOM 573 C LYS A 36 1.668 0.177 4.097 1.00 0.00 C ATOM 574 O LYS A 36 2.080 1.272 4.420 1.00 0.00 O ATOM 575 CB LYS A 36 2.930 -1.481 2.812 1.00 0.00 C ATOM 576 CG LYS A 36 4.012 -2.561 2.878 1.00 0.00 C ATOM 577 CD LYS A 36 5.381 -1.907 3.117 1.00 0.00 C ATOM 578 CE LYS A 36 6.385 -2.953 3.617 1.00 0.00 C ATOM 579 NZ LYS A 36 5.686 -3.948 4.476 1.00 0.00 N ATOM 0 H LYS A 36 1.318 -2.909 4.114 1.00 0.00 H new ATOM 0 HA LYS A 36 3.334 -0.999 4.871 1.00 0.00 H new ATOM 0 HB2 LYS A 36 2.082 -1.844 2.232 1.00 0.00 H new ATOM 0 HB3 LYS A 36 3.317 -0.603 2.296 1.00 0.00 H new ATOM 0 HG2 LYS A 36 3.789 -3.264 3.680 1.00 0.00 H new ATOM 0 HG3 LYS A 36 4.028 -3.131 1.949 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.744 -1.456 2.193 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.286 -1.104 3.848 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.854 -3.455 2.771 1.00 0.00 H new ATOM 0 HE3 LYS A 36 7.181 -2.467 4.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 6.389 -4.531 4.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.093 -3.451 5.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 5.088 -4.559 3.884 1.00 0.00 H new ATOM 593 N ILE A 37 0.496 -0.041 3.638 1.00 0.00 N ATOM 594 CA ILE A 37 -0.533 0.982 3.427 1.00 0.00 C ATOM 595 C ILE A 37 -0.825 1.765 4.728 1.00 0.00 C ATOM 596 O ILE A 37 -1.684 2.624 4.755 1.00 0.00 O ATOM 597 CB ILE A 37 -1.742 0.156 2.958 1.00 0.00 C ATOM 598 CG1 ILE A 37 -2.558 0.926 1.919 1.00 0.00 C ATOM 599 CG2 ILE A 37 -2.658 -0.224 4.132 1.00 0.00 C ATOM 600 CD1 ILE A 37 -3.349 2.044 2.607 1.00 0.00 C ATOM 0 H ILE A 37 0.182 -0.975 3.376 1.00 0.00 H new ATOM 0 HA ILE A 37 -0.245 1.750 2.710 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.347 -0.756 2.510 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.896 1.348 1.163 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -3.240 0.249 1.404 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -3.501 -0.807 3.762 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -2.097 -0.816 4.855 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -3.027 0.682 4.614 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -3.929 2.590 1.863 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -4.023 1.611 3.346 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -2.658 2.727 3.102 1.00 0.00 H new ATOM 612 N PHE A 38 -0.128 1.484 5.805 1.00 0.00 N ATOM 613 CA PHE A 38 -0.382 2.217 7.071 1.00 0.00 C ATOM 614 C PHE A 38 0.754 3.218 7.302 1.00 0.00 C ATOM 615 O PHE A 38 0.532 4.408 7.417 1.00 0.00 O ATOM 616 CB PHE A 38 -0.435 1.198 8.214 1.00 0.00 C ATOM 617 CG PHE A 38 -0.607 1.900 9.537 1.00 0.00 C ATOM 618 CD1 PHE A 38 -1.891 2.217 10.008 1.00 0.00 C ATOM 619 CD2 PHE A 38 0.520 2.232 10.293 1.00 0.00 C ATOM 620 CE1 PHE A 38 -2.040 2.870 11.238 1.00 0.00 C ATOM 621 CE2 PHE A 38 0.370 2.884 11.523 1.00 0.00 C ATOM 622 CZ PHE A 38 -0.910 3.203 11.995 1.00 0.00 C ATOM 0 H PHE A 38 0.605 0.776 5.854 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.326 2.760 7.024 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -1.260 0.504 8.053 1.00 0.00 H new ATOM 0 HB3 PHE A 38 0.481 0.607 8.225 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.761 1.958 9.423 1.00 0.00 H new ATOM 0 HD2 PHE A 38 1.506 1.986 9.929 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -3.026 3.117 11.603 1.00 0.00 H new ATOM 0 HE2 PHE A 38 1.241 3.141 12.108 1.00 0.00 H new ATOM 0 HZ PHE A 38 -1.025 3.706 12.944 1.00 0.00 H new ATOM 632 N GLU A 39 1.973 2.750 7.353 1.00 0.00 N ATOM 633 CA GLU A 39 3.122 3.675 7.555 1.00 0.00 C ATOM 634 C GLU A 39 3.426 4.388 6.236 1.00 0.00 C ATOM 635 O GLU A 39 4.174 5.343 6.192 1.00 0.00 O ATOM 636 CB GLU A 39 4.344 2.873 8.020 1.00 0.00 C ATOM 637 CG GLU A 39 4.931 2.104 6.844 1.00 0.00 C ATOM 638 CD GLU A 39 6.283 1.512 7.247 1.00 0.00 C ATOM 639 OE1 GLU A 39 6.769 1.864 8.309 1.00 0.00 O ATOM 640 OE2 GLU A 39 6.809 0.716 6.487 1.00 0.00 O ATOM 0 H GLU A 39 2.221 1.765 7.263 1.00 0.00 H new ATOM 0 HA GLU A 39 2.877 4.417 8.315 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.094 3.544 8.439 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.057 2.182 8.812 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.250 1.309 6.539 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.053 2.766 5.987 1.00 0.00 H new ATOM 647 N TYR A 40 2.839 3.941 5.162 1.00 0.00 N ATOM 648 CA TYR A 40 3.083 4.604 3.854 1.00 0.00 C ATOM 649 C TYR A 40 2.552 6.034 3.932 1.00 0.00 C ATOM 650 O TYR A 40 3.015 6.924 3.246 1.00 0.00 O ATOM 651 CB TYR A 40 2.343 3.843 2.752 1.00 0.00 C ATOM 652 CG TYR A 40 2.703 4.429 1.408 1.00 0.00 C ATOM 653 CD1 TYR A 40 2.043 5.571 0.945 1.00 0.00 C ATOM 654 CD2 TYR A 40 3.698 3.828 0.626 1.00 0.00 C ATOM 655 CE1 TYR A 40 2.376 6.115 -0.300 1.00 0.00 C ATOM 656 CE2 TYR A 40 4.031 4.373 -0.620 1.00 0.00 C ATOM 657 CZ TYR A 40 3.369 5.517 -1.083 1.00 0.00 C ATOM 658 OH TYR A 40 3.698 6.054 -2.311 1.00 0.00 O ATOM 0 H TYR A 40 2.201 3.145 5.134 1.00 0.00 H new ATOM 0 HA TYR A 40 4.149 4.612 3.628 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.609 2.786 2.783 1.00 0.00 H new ATOM 0 HB3 TYR A 40 1.267 3.906 2.912 1.00 0.00 H new ATOM 0 HD1 TYR A 40 1.276 6.033 1.549 1.00 0.00 H new ATOM 0 HD2 TYR A 40 4.207 2.945 0.984 1.00 0.00 H new ATOM 0 HE1 TYR A 40 1.866 6.998 -0.657 1.00 0.00 H new ATOM 0 HE2 TYR A 40 4.798 3.911 -1.224 1.00 0.00 H new ATOM 0 HH TYR A 40 3.391 5.454 -3.023 1.00 0.00 H new ATOM 668 N GLU A 41 1.581 6.253 4.773 1.00 0.00 N ATOM 669 CA GLU A 41 1.001 7.614 4.922 1.00 0.00 C ATOM 670 C GLU A 41 1.559 8.270 6.191 1.00 0.00 C ATOM 671 O GLU A 41 2.018 9.395 6.168 1.00 0.00 O ATOM 672 CB GLU A 41 -0.521 7.492 5.031 1.00 0.00 C ATOM 673 CG GLU A 41 -1.147 7.713 3.654 1.00 0.00 C ATOM 674 CD GLU A 41 -2.063 8.938 3.699 1.00 0.00 C ATOM 675 OE1 GLU A 41 -1.545 10.042 3.663 1.00 0.00 O ATOM 676 OE2 GLU A 41 -3.267 8.751 3.770 1.00 0.00 O ATOM 0 H GLU A 41 1.161 5.540 5.369 1.00 0.00 H new ATOM 0 HA GLU A 41 1.261 8.227 4.059 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -0.792 6.507 5.412 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.906 8.225 5.740 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.366 7.857 2.907 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -1.715 6.832 3.356 1.00 0.00 H new